(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid

C9H12N2O8S2 — CID 175292036

IUPAC(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid
SMILESO=c1ccn([C@@H]2O[C@@](CO)(S(=O)(=O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIInChI=1S/C9H12N2O8S2/c12-3-9(21(16,17)18)6(15)5(14)7(19-9)11-2-1-4(13)10-8(11)20/h1-2,5-7,12,14-15H,3H2,(H,10,13,20)(H,16,17,18)/t5-,6+,7-,9+/m1/s1
InChIKeyQWFLAUFZVXJZEA-AYHNYZOXSA-N
MW340.34 g/mol
LogP-2.27
Rot. Bonds3

About (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid

(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid (PubChem CID 175292036) has the molecular formula C9H12N2O8S2 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid
PubChem CID175292036
Molecular FormulaC9H12N2O8S2
Molecular Weight340.34 g/mol
Exact Mass340.00
IUPAC Name(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid
SMILESO=c1ccn([C@@H]2O[C@@](CO)(S(=O)(=O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIInChI=1S/C9H12N2O8S2/c12-3-9(21(16,17)18)6(15)5(14)7(19-9)11-2-1-4(13)10-8(11)20/h1-2,5-7,12,14-15H,3H2,(H,10,13,20)(H,16,17,18)/t5-,6+,7-,9+/m1/s1
InChIKeyQWFLAUFZVXJZEA-AYHNYZOXSA-N
XLogP-2.27
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122450028
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116539
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
1-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
CID 4619258
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 167690170
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid?
The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid (CID 175292036) is (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid.
What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid?
The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid is O=c1ccn([C@@H]2O[C@@](CO)(S(=O)(=O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1.
What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid?
The InChIKey is QWFLAUFZVXJZEA-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H12N2O8S2/c12-3-9(21(16,17)18)6(15)5(14)7(19-9)11-2-1-4(13)10-8(11)20/h1-2,5-7,12,14-15H,3H2,(H,10,13,20)(H,16,17,18)/t5-,6+,7-,9+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid?
(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid has a molecular weight of 340.34 g/mol, XLogP of -2.27, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid is sourced from PubChem (CID 175292036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).